MMsINC Database Search


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MMsINC code: MMs03033672

Type: Neutral
Formula: C₁₂H₉Cl₂N₅

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H9Cl2N5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.088 kcal/mol

Physical Properties
Molecular Weight: 294.145 g/mol	logS: -4.63457	SlogP: 3.03	Reactive groups: 0

Topological Properties
Globularity: 0.134533	Sterimol/B1: 2.17667	Sterimol/B2: 3.84514	Sterimol/B3: 5.00194
Sterimol/B4: 5.56566	Sterimol/L: 12.6738

Surface and Volume Properties
Accessible surface: 447.927	Positive charged surface: 259.771	Negative charged surface: 188.156	Volume: 243.125
Hydrophobic surface: 294.136	Hydrophilic surface: 153.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.